methyl 1-{9-methoxy-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate

• ChemBase编号: 486580
• 分子式: C25H32N4O5
• 平均质量: 468.54538
• 单一同位素质量: 468.23727014
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1nc(ccc1)C)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C25H32N4O5/c1-17-7-6-8-18(26-17)16-27-12-10-19-23(21(33-2)15-22(30)28(19)14-13-27)24(31)29-11-5-4-9-20(29)25(32)34-3/h6-8,15,20H,4-5,9-14,16H2,1-3H3
• InChIKey: URCJVVCMQMQFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{9-methoxy-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{9-methoxy-3-[(6-methylpyridin-2-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperidine-2-carboxylate
• 别名: methyl 1-({9-methoxy-3-[(6-methyl-2-pyridinyl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl}carbonyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71002096
• LogD (pH = 7.4): 0.15167832
• Log P: 0.18800178
• 摩尔折射率: 128.4523 cm^3
• 极化性: 48.95071 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.63
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4